(2S)-2-[[2-[[2-[[(E)-4-[[(2S)-5-amino-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid

C38H55N9O11 — CID 46889586

About (2S)-2-[[2-[[2-[[(E)-4-[[(2S)-5-amino-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[[2-[[(E)-4-[[(2S)-5-amino-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 46889586) has the molecular formula C38H55N9O11 and a molecular weight of 813.91 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[[(E)-4-[[(2S)-5-amino-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[2-[[(E)-4-[[(2S)-5-amino-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
• PubChem CID: 46889586
• Molecular Formula: C38H55N9O11
• Molecular Weight: 813.91 g/mol
• Exact Mass: 813.40
• IUPAC Name: (2S)-2-[[2-[[2-[[(E)-4-[[(2S)-5-amino-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)/C=C/C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C1CCCCC1)C(N)=O
• InChI: InChI=1S/C38H55N9O11/c1-21(2)32(34(40)53)46-35(54)22(3)43-37(56)33(24-12-8-5-9-13-24)47-36(55)25(14-15-27(39)48)44-29(50)17-16-28(49)41-19-30(51)42-20-31(52)45-26(38(57)58)18-23-10-6-4-7-11-23/h4,6-7,10-11,16-17,21-22,24-26,32-33H,5,8-9,12-15,18-20H2,1-3H3,(H2,39,48)(H2,40,53)(H,41,49)(H,42,51)(H,43,56)(H,44,50)(H,45,52)(H,46,54)(H,47,55)(H,57,58)/b17-16+/t22-,25-,26-,32-,33-/m0/s1
• InChIKey: QSLBQYYSPSEPMM-AHBLOEBGSA-N
• XLogP: -2.47
• TPSA: 327.18 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.91
LogP ≤ 5	-2.47
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-[[(E)-4-[[(2S)-5-amino-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[2-[[2-[[(E)-4-[[(2S)-5-amino-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid (CID 46889586) is (2S)-2-[[2-[[2-[[(E)-4-[[(2S)-5-amino-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[2-[[(E)-4-[[(2S)-5-amino-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[2-[[2-[[(E)-4-[[(2S)-5-amino-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid is CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)/C=C/C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C1CCCCC1)C(N)=O.

What is the InChIKey of (2S)-2-[[2-[[2-[[(E)-4-[[(2S)-5-amino-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The InChIKey is QSLBQYYSPSEPMM-AHBLOEBGSA-N. The full InChI is InChI=1S/C38H55N9O11/c1-21(2)32(34(40)53)46-35(54)22(3)43-37(56)33(24-12-8-5-9-13-24)47-36(55)25(14-15-27(39)48)44-29(50)17-16-28(49)41-19-30(51)42-20-31(52)45-26(38(57)58)18-23-10-6-4-7-11-23/h4,6-7,10-11,16-17,21-22,24-26,32-33H,5,8-9,12-15,18-20H2,1-3H3,(H2,39,48)(H2,40,53)(H,41,49)(H,42,51)(H,43,56)(H,44,50)(H,45,52)(H,46,54)(H,47,55)(H,57,58)/b17-16+/t22-,25-,26-,32-,33-/m0/s1.

What are the key properties of (2S)-2-[[2-[[2-[[(E)-4-[[(2S)-5-amino-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[2-[[2-[[(E)-4-[[(2S)-5-amino-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 813.91 g/mol, XLogP of -2.47, 23 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[2-[[(E)-4-[[(2S)-5-amino-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 46889586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).